1-(2,5-difluorophenyl)ethanone;1-[5-fluoro-2-(triazol-2-yl)phenyl]ethanol;1-[5-fluoro-2-(triazol-2-yl)phenyl]ethanone

C28H24F4N6O3 — CID 161426925

IUPAC1-(2,5-difluorophenyl)ethanone;1-[5-fluoro-2-(triazol-2-yl)phenyl]ethanol;1-[5-fluoro-2-(triazol-2-yl)phenyl]ethanone
SMILESCC(=O)c1cc(F)ccc1-n1nccn1.CC(=O)c1cc(F)ccc1F.CC(O)c1cc(F)ccc1-n1nccn1
InChIInChI=1S/C10H10FN3O.C10H8FN3O.C8H6F2O/c2*1-7(15)9-6-8(11)2-3-10(9)14-12-4-5-13-14;1-5(11)7-4-6(9)2-3-8(7)10/h2-7,15H,1H3;2-6H,1H3;2-4H,1H3
InChIKeyVXMCWGGGJOZJSD-UHFFFAOYSA-N
MW568.53 g/mol
LogP5.24
Rot. Bonds5

About 1-(2,5-difluorophenyl)ethanone;1-[5-fluoro-2-(triazol-2-yl)phenyl]ethanol;1-[5-fluoro-2-(triazol-2-yl)phenyl]ethanone

1-(2,5-difluorophenyl)ethanone;1-[5-fluoro-2-(triazol-2-yl)phenyl]ethanol;1-[5-fluoro-2-(triazol-2-yl)phenyl]ethanone (PubChem CID 161426925) has the molecular formula C28H24F4N6O3 and a molecular weight of 568.53 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)ethanone;1-[5-fluoro-2-(triazol-2-yl)phenyl]ethanol;1-[5-fluoro-2-(triazol-2-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)ethanone;1-[5-fluoro-2-(triazol-2-yl)phenyl]ethanol;1-[5-fluoro-2-(triazol-2-yl)phenyl]ethanone
PubChem CID161426925
Molecular FormulaC28H24F4N6O3
Molecular Weight568.53 g/mol
Exact Mass568.18
IUPAC Name1-(2,5-difluorophenyl)ethanone;1-[5-fluoro-2-(triazol-2-yl)phenyl]ethanol;1-[5-fluoro-2-(triazol-2-yl)phenyl]ethanone
SMILESCC(=O)c1cc(F)ccc1-n1nccn1.CC(=O)c1cc(F)ccc1F.CC(O)c1cc(F)ccc1-n1nccn1
InChIInChI=1S/C10H10FN3O.C10H8FN3O.C8H6F2O/c2*1-7(15)9-6-8(11)2-3-10(9)14-12-4-5-13-14;1-5(11)7-4-6(9)2-3-8(7)10/h2-7,15H,1H3;2-6H,1H3;2-4H,1H3
InChIKeyVXMCWGGGJOZJSD-UHFFFAOYSA-N
XLogP5.24
TPSA115.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.53
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-[4-fluoro-2-(triazol-2-yl)phenyl]ethanone
CID 90400618
(1S)-1-[2-(4-chloropyrazol-1-yl)-5-fluorophenyl]ethanol
CID 78941315
(1S)-1-[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]ethanol
CID 55184508
1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-4-carboxamide
CID 64780258
1-(2,5-difluorophenyl)-2-hydroxy-3,3-dimethylbutan-1-one
CID 103456132
1-[[2-(2-acetyl-4-fluorophenyl)-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile;1-[[2-[4-fluoro-2-(1-hydroxyethyl)phenyl]-5-methylpyrazol-3-yl]methyl]imidazole-4-carbonitrile
CID 165017109
1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethanol;1-[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]ethanone
CID 164997644
1-[4-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]-1,4-diazepan-1-yl]ethanone
CID 78940715
2-(4-fluoro-2-methylphenyl)triazole
CID 69088112
(1R)-1-[2-(4-bromopyrazol-1-yl)-5-fluorophenyl]ethanol
CID 63372226
1-[5-fluoro-2-(4-methylsulfonylpyrazol-1-yl)phenyl]ethanol
CID 165479610
2-amino-1-(2,5-difluorophenyl)-4-methylpentan-1-one
CID 82048981

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)ethanone;1-[5-fluoro-2-(triazol-2-yl)phenyl]ethanol;1-[5-fluoro-2-(triazol-2-yl)phenyl]ethanone?
The IUPAC name of 1-(2,5-difluorophenyl)ethanone;1-[5-fluoro-2-(triazol-2-yl)phenyl]ethanol;1-[5-fluoro-2-(triazol-2-yl)phenyl]ethanone (CID 161426925) is 1-(2,5-difluorophenyl)ethanone;1-[5-fluoro-2-(triazol-2-yl)phenyl]ethanol;1-[5-fluoro-2-(triazol-2-yl)phenyl]ethanone.
What is the SMILES notation for 1-(2,5-difluorophenyl)ethanone;1-[5-fluoro-2-(triazol-2-yl)phenyl]ethanol;1-[5-fluoro-2-(triazol-2-yl)phenyl]ethanone?
The canonical SMILES for 1-(2,5-difluorophenyl)ethanone;1-[5-fluoro-2-(triazol-2-yl)phenyl]ethanol;1-[5-fluoro-2-(triazol-2-yl)phenyl]ethanone is CC(=O)c1cc(F)ccc1-n1nccn1.CC(=O)c1cc(F)ccc1F.CC(O)c1cc(F)ccc1-n1nccn1.
What is the InChIKey of 1-(2,5-difluorophenyl)ethanone;1-[5-fluoro-2-(triazol-2-yl)phenyl]ethanol;1-[5-fluoro-2-(triazol-2-yl)phenyl]ethanone?
The InChIKey is VXMCWGGGJOZJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN3O.C10H8FN3O.C8H6F2O/c2*1-7(15)9-6-8(11)2-3-10(9)14-12-4-5-13-14;1-5(11)7-4-6(9)2-3-8(7)10/h2-7,15H,1H3;2-6H,1H3;2-4H,1H3.
What are the key properties of 1-(2,5-difluorophenyl)ethanone;1-[5-fluoro-2-(triazol-2-yl)phenyl]ethanol;1-[5-fluoro-2-(triazol-2-yl)phenyl]ethanone?
1-(2,5-difluorophenyl)ethanone;1-[5-fluoro-2-(triazol-2-yl)phenyl]ethanol;1-[5-fluoro-2-(triazol-2-yl)phenyl]ethanone has a molecular weight of 568.53 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)ethanone;1-[5-fluoro-2-(triazol-2-yl)phenyl]ethanol;1-[5-fluoro-2-(triazol-2-yl)phenyl]ethanone is sourced from PubChem (CID 161426925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).